5,5-dioxo-1-(4-propan-2-ylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

C20H18N2O4S — CID 66577759

IUPAC5,5-dioxo-1-(4-propan-2-ylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCC(C)c1ccc(-n2nc(C(=O)O)c3c2-c2ccccc2S(=O)(=O)C3)cc1
InChIInChI=1S/C20H18N2O4S/c1-12(2)13-7-9-14(10-8-13)22-19-15-5-3-4-6-17(15)27(25,26)11-16(19)18(21-22)20(23)24/h3-10,12H,11H2,1-2H3,(H,23,24)
InChIKeyJGRHQJIXBXHXGL-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.65
Rot. Bonds3

About 5,5-dioxo-1-(4-propan-2-ylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

5,5-dioxo-1-(4-propan-2-ylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (PubChem CID 66577759) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is 5,5-dioxo-1-(4-propan-2-ylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dioxo-1-(4-propan-2-ylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
PubChem CID66577759
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name5,5-dioxo-1-(4-propan-2-ylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCC(C)c1ccc(-n2nc(C(=O)O)c3c2-c2ccccc2S(=O)(=O)C3)cc1
InChIInChI=1S/C20H18N2O4S/c1-12(2)13-7-9-14(10-8-13)22-19-15-5-3-4-6-17(15)27(25,26)11-16(19)18(21-22)20(23)24/h3-10,12H,11H2,1-2H3,(H,23,24)
InChIKeyJGRHQJIXBXHXGL-UHFFFAOYSA-N
XLogP3.65
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,5-dioxo-1-(4-propan-2-ylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The IUPAC name of 5,5-dioxo-1-(4-propan-2-ylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (CID 66577759) is 5,5-dioxo-1-(4-propan-2-ylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 5,5-dioxo-1-(4-propan-2-ylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The canonical SMILES for 5,5-dioxo-1-(4-propan-2-ylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is CC(C)c1ccc(-n2nc(C(=O)O)c3c2-c2ccccc2S(=O)(=O)C3)cc1.
What is the InChIKey of 5,5-dioxo-1-(4-propan-2-ylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The InChIKey is JGRHQJIXBXHXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-12(2)13-7-9-14(10-8-13)22-19-15-5-3-4-6-17(15)27(25,26)11-16(19)18(21-22)20(23)24/h3-10,12H,11H2,1-2H3,(H,23,24).
What are the key properties of 5,5-dioxo-1-(4-propan-2-ylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
5,5-dioxo-1-(4-propan-2-ylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid has a molecular weight of 382.44 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioxo-1-(4-propan-2-ylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 66577759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).